Author : Tesfalem Weldearegay
Release : 2012-06
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Book Rating : 296/5 ( reviews)

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Computational Studies of Metal Complexes - read free eBook in online reader or directly download on the web page. Select files or add your book in reader. Download and read online ebook Computational Studies of Metal Complexes write by Tesfalem Weldearegay. This book was released on 2012-06. Computational Studies of Metal Complexes available in PDF, EPUB and Kindle. A Density functional theory and semi empirical calculation have been carried out on a first row transition metal complexes, Mn(II), Fe(III), Co(II), Ni(II), Zn(II) to predict molecular properties of the metal complexes chelated to the intermediate Schiff base, IDIPA, derived from ninhydrin and , L-alanine in their octahedral structure. Geometry and infrared spectra of the metal complexes, Mn(II), Fe(II), Co(II), Ni(II), and Zn(II) were calculated with B3LYP method using 6-31G, 3-21G(d), 6-31G(d), 3-21G(d), and 3-21G(d) basis set, respectively, and compared with their experimental data. The electronic spectra of the ligand and metal complexes were also performed with ZINDO method. The geometry of the metal complexes were predicted and the ligand were characterized as tridentate and monobasic potential ligand for the metals in their octahedral structure. The electronic spectral calculation of the metal complexes were clearly indicative of a coordination of six in which the number of ligands, IDIPA, coordinated to the metal vary for the first two metal complexes, Mn(II), Fe(III)